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2-{3-[Bis(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-furonitrile
Cc1cc(c(n1c2c(c(c(o2)C)C)C#N)C)C(c3c([nH][nH]c3=O)C)c4c([nH][nH]c4=O)C
InChI=1S/C22H24N6O3/c1-9-7-15(13(5)28(9)22-16(8-23)10(2)14(6)31-22)19(17-11(3)24-26-20(17)29)18-12(4)25-27-21(18)30/h7,19H,1-6H3,(H2,24,26,29)(H2,25,27,30)
CEOVLMUDMOASEY-UHFFFAOYSA-N
CSID:2407968, http://www.chemspider.com/Chemical-Structure.2407968.html (accessed 21:44, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.87 (Adapted Stein & Brown method) Melting Pt (deg C): 316.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-017 (Modified Grain method) Subcooled liquid VP: 4.32E-014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.62 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.945E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -22.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1277 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8133 (months ) Biowin4 (Primary Survey Model) : 2.8332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6750 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9869 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.76E-012 Pa (4.32E-014 mm Hg) Log Koa (Koawin est ): 24.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21E+005 Octanol/air (Koa) model: 4.35E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 385.9560 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.953 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.743E+005 Log Koc: 5.829 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.819 (BCF = 6.596) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 1.29E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.307E+020 hours (3.878E+019 days) Half-Life from Model Lake : 1.015E+022 hours (4.23E+020 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.88e-010 0.49 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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